3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2,8-dimethylquinoline

• ChemBase编号: 586736
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c1(nc(no1)CCOC)c1c(nc2c(c1)cccc2C)C
• Canonical SMILES: COCCc1noc(n1)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C16H17N3O2/c1-10-5-4-6-12-9-13(11(2)17-15(10)12)16-18-14(19-21-16)7-8-20-3/h4-6,9H,7-8H2,1-3H3
• InChIKey: WMYLXHAWICSROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2,8-dimethylquinoline
• IUPAC传统名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2,8-dimethylquinoline
• 别名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-2,8-dimethylquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1616411
• LogD (pH = 7.4): 3.1727962
• Log P: 3.1729405
• 摩尔折射率: 91.1069 cm^3
• 极化性: 32.005623 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.81
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4